Vibrational Frequencies calculated at B3LYPultrafine/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3320 |
3198 |
0.45 |
|
|
|
2 |
A1 |
1917 |
1847 |
683.94 |
|
|
|
3 |
A1 |
1670 |
1608 |
2.41 |
|
|
|
4 |
A1 |
1185 |
1141 |
124.38 |
|
|
|
5 |
A1 |
1117 |
1076 |
51.33 |
|
|
|
6 |
A1 |
891 |
859 |
35.74 |
|
|
|
7 |
A1 |
744 |
717 |
4.11 |
|
|
|
8 |
A2 |
818 |
788 |
0.00 |
|
|
|
9 |
A2 |
569 |
549 |
0.00 |
|
|
|
10 |
B1 |
770 |
742 |
0.06 |
|
|
|
11 |
B1 |
714 |
688 |
91.94 |
|
|
|
12 |
B1 |
239 |
230 |
0.76 |
|
|
|
13 |
B2 |
3296 |
3176 |
11.12 |
|
|
|
14 |
B2 |
1365 |
1315 |
27.07 |
|
|
|
15 |
B2 |
1094 |
1054 |
115.93 |
|
|
|
16 |
B2 |
1009 |
972 |
29.59 |
|
|
|
17 |
B2 |
890 |
857 |
0.39 |
|
|
|
18 |
B2 |
524 |
505 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11065.6 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 10660.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.303 |
|
|
|
2 |
O |
-0.290 |
|
|
|
3 |
O |
-0.147 |
|
|
|
4 |
O |
-0.147 |
|
|
|
5 |
C |
-0.016 |
|
|
|
6 |
C |
-0.016 |
|
|
|
7 |
H |
0.157 |
|
|
|
8 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-4.780 |
4.780 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.271 |
0.000 |
0.000 |
y |
0.000 |
-33.212 |
0.000 |
z |
0.000 |
0.000 |
-33.848 |
|
Traceless |
| x | y | z |
x |
0.259 |
0.000 |
0.000 |
y |
0.000 |
0.347 |
0.000 |
z |
0.000 |
0.000 |
-0.607 |
|
Polar |
3z2-r2 | -1.213 |
x2-y2 | -0.059 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.622 |
0.000 |
0.000 |
y |
0.000 |
6.052 |
0.000 |
z |
0.000 |
0.000 |
7.657 |
<r2> (average value of r
2) Å
2
<r2> |
114.861 |
(<r2>)1/2 |
10.717 |